5-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 644070
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(noc(c1)C)C(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)c1noc(c1)C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)11-17-6-8-18(9-7-17)13-24-10-4-5-19(14-24)22-21(25)20-12-16(3)26-23-20/h6-9,12,15,19H,4-5,10-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: GJCKATIIJXTPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.53485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6926906
• LogD (pH = 7.4): 3.4043226
• Log P: 3.8957791
• 摩尔折射率: 104.8875 cm^3
• 极化性: 39.64246 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.59
• LOG S: -4.47
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5